#####################################################
#   Dataset for                                     #
#   'On the selectivity of the NaChBac channel:     #
#    an integrated computational and experimental   #
#    analysis of sodium and calcium permeation'     #
#                                                   #
#   C.GUARDIANI, O.A. FEDORENKO, S.K. ROBERTS and   #
#   I.A.KHOVANOV                                    #
#                                                   #
#  Physical Chemistry Chemical Physics 2017         #
#  Vol 19, pp 29840-29854                           #
#  DOI 10.1039/C7CP05928K                           #
#                                                   #
#  University of Warwick, UK                        #
#  November   2017                                  #
#                                                   #
#  archive with data used for figures in the paper  #
#                                                   #
#####################################################


Note that details of computations are described in 
the manuscript, which is  freely available from 
http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05928k

the used pdb structure is available from
http://wrap.warwick.ac.uk/84894/

#####################################################

Dataset consists of set of folders for figures shown in the paper.
Raw data are included when this is viable.
Some data in binary format. Freely Available Software for processing 
these binary data are specified in 
the corresponding description of figures.

Each folder contains file "comment.txt" with relevant 
to each figure information.

Please contact Dr. Igor Khovanov i.khovanov@warwick.ac.uk 
for any further details and information